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Detailed water models predict the occurrence of water clusters, as configurations of water molecules whose total energy is a local minimum. [6] [7] [8] Of particular interest are the cyclic clusters (H 2 O) n; these have been predicted to exist for n = 3 to 60. [9] [10] [11] At low temperatures, nearly 50% of water molecules are included in ...
A water model is defined by its geometry, together with other parameters such as the atomic charges and Lennard-Jones parameters. In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent, often using molecular dynamics or Monte Carlo methods.
Water molecules stay close to each other , due to the collective action of hydrogen bonds between water molecules. These hydrogen bonds are constantly breaking, with new bonds being formed with different water molecules; but at any given time in a sample of liquid water, a large portion of the molecules are held together by such bonds. [61]
Molecules is a peer-reviewed open access scientific journal that focuses on all aspects of chemistry and materials science. It was established in March 1996 and is published monthly by MDPI . From 1997 to 2001, Molbank was published as a section of the journal, before splitting into its own journal.
The SAFT equation of state was developed using statistical mechanical methods (in particular the perturbation theory of Wertheim [12]) to describe the interactions between molecules in a system. [1] [13] [14] The idea of a SAFT equation of state was first proposed by Walter G. Chapman and by Chapman et al. in 1988 and 1989.
The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned. It is frequently applied in the field of chemical engineering to calculate phase equilibria.
The structure of liquids, glasses and other non-crystalline solids is characterized by the absence of long-range order which defines crystalline materials. Liquids and amorphous solids do, however, possess a rich and varied array of short to medium range order, which originates from chemical bonding and related interactions.
The EPJ D arose from various predecessors: Il Nuovo Cimento (Section D), Journal de Physique, and Zeitschrift für Physik D. Prior to 1998, this journal was named Zeitschrift für Physik D: Atoms, Molecules and Clusters. Until 2003, Ingolf Hertel was the editor-in-chief of EPJ D. From May 2003 on EPJ D had two editors-in-chief: Tito Arecchi and ...